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对热激活的延迟光材料的反向系统间交叉的扩展理论建模

Masaya Hagai¹, Naoto Inai¹, Takuma Yasuda^2,3

¹Department of Chemistry, Graduate School of Science, Nagoya University, Furo-cho, Chikusa-ku, Nagoya 464-8601, Aichi, Japan.

Science advances

|January 31, 2024

概括

开发先进的有机发射器需要在多共振热激活延迟光 (MR-TADF) 材料中准确的反向系统间交叉 (RISC) 理论建模. 我们的研究通过结合自旋振动和自旋轨道合来完善RISC速率常数计算.

科学领域:

物理化学物理化学
材料科学材料科学材料科学
有机电子有机电子

背景情况:

热激活延迟光 (TADF) 和多共振 (MR) 变种是实现高内部量子效率 (~100%) 的关键有机发射器.
有效的反向系统间交叉 (RISC) 对于利用三重状态来增强这些材料的光度至关重要.
对RISC速率常数 (k_RISC) 的准确理论估计对于新型TADF发射器的合理设计和开发至关重要.

研究的目的:

综合评估和扩展模拟MR-TADF分子中的RISC的理论框架.
阐明在MR-TADF系统中控制k_RISC的关键分子和电子因素.
为预测和优化有机发光材料的性能提供一种改进的计算方法.

主要方法:

在扰动性兴奋状态动态框架内开发扩展速率公式.
在理论计算中包括非adiabatic旋振合和振动诱导的旋轨道合.
使用k_RISC的实验阿雷尼乌斯图表对激发的单元-三元能量差距的估计.
通过测试121个MR-TADF分子并与马库斯理论近似进行比较来验证扩展模型.

主要成果:

扩展速率公式准确地捕捉了自旋振动和自旋轨道合的协同效应,这对于确定k_RISC至关重要.
单元-三元能源差距显著影响k_RISC,并提出了一个可靠的估计方案.
从简化的马库斯理论近似结果中产生的差异被确定并解释.
开发的理论模型深入了解了MR-TADF发射器中控制k_RISC的因素.

结论:

在MR-TADF材料中精确模拟k_RISC需要考虑复杂的自旋振动和自旋轨道合机制.
拟议的理论框架和差距估计方案为设计高效有机排放器提供了更可靠的方法.
这项工作促进了对TADF材料光物理学的基本理解,为下一代OLED铺平了道路.

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